[(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[[(6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-2-yl]methyl acetate

C20H30O8 — CID 102425911

IUPAC[(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[[(6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@@H]2C3CC=C(C)C2C3(C)C)[C@H](OC(C)=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H30O8/c1-9-6-7-12-17(14(9)20(12,4)5)28-19-18(26-11(3)22)16(24)15(23)13(27-19)8-25-10(2)21/h6,12-19,23-24H,7-8H2,1-5H3/t12?,13-,14?,15-,16+,17-,18-,19+/m1/s1
InChIKeyHNOAGZCLPDPBHX-MRXUVKPOSA-N
MW398.45 g/mol
LogP0.94
Rot. Bonds5

About [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[[(6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[[(6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-2-yl]methyl acetate (PubChem CID 102425911) has the molecular formula C20H30O8 and a molecular weight of 398.45 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[[(6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[[(6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-2-yl]methyl acetate
PubChem CID102425911
Molecular FormulaC20H30O8
Molecular Weight398.45 g/mol
Exact Mass398.19
IUPAC Name[(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[[(6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@@H]2C3CC=C(C)C2C3(C)C)[C@H](OC(C)=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H30O8/c1-9-6-7-12-17(14(9)20(12,4)5)28-19-18(26-11(3)22)16(24)15(23)13(27-19)8-25-10(2)21/h6,12-19,23-24H,7-8H2,1-5H3/t12?,13-,14?,15-,16+,17-,18-,19+/m1/s1
InChIKeyHNOAGZCLPDPBHX-MRXUVKPOSA-N
XLogP0.94
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[[(6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[5,6-diacetyloxy-3-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate
CID 118074537
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 72713221
[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 162646051
[(3S,6S)-5-[(2S,5S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methyl acetate
CID 154009903
[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-hydroxy-3-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 99647589
[(3R,5S)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 121290489
[(3R,5S,6S)-6-[(3S,5S)-2-(acetyloxymethyl)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 121421593
(3R)-5-[[(1S,3S,4R,4aR,8S,8aS)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 155522951
[(3R,5S,6R)-5-acetyloxy-6-[(3S,5S)-5-acetyloxy-2-(acetyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-3-hydroxy-4-methyloxan-2-yl]methyl acetate
CID 121421604
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 101144340
[(2R,3S,4R)-3,5-diacetyloxy-4-hydroxyoxolan-2-yl]methyl acetate
CID 141190412
[(6R)-4,5-diacetyloxy-3,6-dihydroxyoxan-2-yl]methyl acetate
CID 155096088

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[[(6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[[(6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-2-yl]methyl acetate (CID 102425911) is [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[[(6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[[(6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[[(6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C3CC=C(C)C2C3(C)C)[C@H](OC(C)=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[[(6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-2-yl]methyl acetate?
The InChIKey is HNOAGZCLPDPBHX-MRXUVKPOSA-N. The full InChI is InChI=1S/C20H30O8/c1-9-6-7-12-17(14(9)20(12,4)5)28-19-18(26-11(3)22)16(24)15(23)13(27-19)8-25-10(2)21/h6,12-19,23-24H,7-8H2,1-5H3/t12?,13-,14?,15-,16+,17-,18-,19+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[[(6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[[(6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 398.45 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[[(6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 102425911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).